Executive Summary : | Gas hydrates (GH) are nonstoichiometric solid-like compounds formed under specific conditions. They are used in various applications such as transport, water desalination, gas separations, storage, and energy sources. GH-based separation and storage are particularly important due to their potential to mitigate greenhouse gas emissions, such as CO2 and methane release. The rapid CO2 production rate in the 21st century poses a significant threat to global climate change. To provide efficient and sustainable technology, it is necessary to maximize guest gas uptake and maintain high stability in the hydrate structure. Additives classified into thermodynamic and kinetic promoters can enhance GH nucleation and growth. Most studies show that thermodynamic promoters like THF and tetra-n-butyl ammonium bromide (TBAB) can enhance gas uptake in gas hydrate formation. However, there is limited research on how a mixture of thermodynamics and kinetic promoters affects gas hydrate formation. This proposal explores key factors to enhance gas content in the presence of THF or TBAB and antifreeze molecules like methanol and ammonia at various hydrate formation conditions. The goal is to investigate the nucleation mechanism and identify optimal promoter composition, pressure, and temperature conditions for gas clathrate hydrate formation. Quantum mechanics calculations will provide molecular-level insights into guest-host interactions. A comprehensive understanding of molecular mechanisms in gas hydrate formation could improve greenhouse gas and natural gas storage capabilities with lower energy consumption in process design and intensification. |